CID 157391508

C68H83B135Cl4F2N13O8 — CID 157391508

IUPAC—
SMILESC.CC(C)NC(=O)c1ccc(F)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCNCC2)c(Cl)c1.O=C(O)c1ccc(F)c(Cl)c1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C25H31ClN6O2.C14H20ClN3O.C11H13N3O2.C10H11ClFNO.C7H4ClFO2.CH4.B135/c1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)32-7-3-4-22(32)25(34)29-20;1-10(2)17-14(19)11-3-4-13(12(15)9-11)18-7-5-16-6-8-18;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8;1-6(2)13-10(14)7-3-4-9(12)8(11)5-7;8-5-3-4(7(10)11)1-2-6(5)9;;1-69-103(68)120(102(66)67)129(121(104(70(2)3)71(4)5)105(72(6)7)73(8)9)133(128(118(98(58)59)99(60)61)119(100(62)63)101(64)65)135(132(126(114(90(42)43)91(44)45)115(92(46)47)93(48)49)127(116(94(50)51)95(52)53)117(96(54)55)97(56)57)134(130(122(106(74(10)11)75(12)13)107(76(14)15)77(16)17)123(108(78(18)19)79(20)21)109(80(22)23)81(24)25)131(124(110(82(26)27)83(28)29)111(84(30)31)85(32)33)125(112(86(34)35)87(36)37)113(88(38)39)89(40)41/h5-6,12-14,16,22H,3-4,7-11,15H2,1-2H3,(H,28,33)(H,29,34);3-4,9-10,16H,5-8H2,1-2H3,(H,17,19);4-5,9,15H,1-3,6H2,(H,13,16);3-6H,1-2H3,(H,13,14);1-3H,(H,10,11);1H4;/t22-;;9-;;;;/m0.0..../s1
InChIKeyFYTZSCYYAZWCTR-HGHYJQQWSA-N
MW2849.92 g/mol
LogP-40.48
Rot. Bonds78

About CID 157391508

CID 157391508 (PubChem CID 157391508) has the molecular formula C68H83B135Cl4F2N13O8 and a molecular weight of 2849.92 g/mol.

Molecular Properties

Compound NameCID 157391508
PubChem CID157391508
Molecular FormulaC68H83B135Cl4F2N13O8
Molecular Weight2849.92 g/mol
Exact Mass2873.78
IUPAC Name—
SMILESC.CC(C)NC(=O)c1ccc(F)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCNCC2)c(Cl)c1.O=C(O)c1ccc(F)c(Cl)c1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C25H31ClN6O2.C14H20ClN3O.C11H13N3O2.C10H11ClFNO.C7H4ClFO2.CH4.B135/c1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)32-7-3-4-22(32)25(34)29-20;1-10(2)17-14(19)11-3-4-13(12(15)9-11)18-7-5-16-6-8-18;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8;1-6(2)13-10(14)7-3-4-9(12)8(11)5-7;8-5-3-4(7(10)11)1-2-6(5)9;;1-69-103(68)120(102(66)67)129(121(104(70(2)3)71(4)5)105(72(6)7)73(8)9)133(128(118(98(58)59)99(60)61)119(100(62)63)101(64)65)135(132(126(114(90(42)43)91(44)45)115(92(46)47)93(48)49)127(116(94(50)51)95(52)53)117(96(54)55)97(56)57)134(130(122(106(74(10)11)75(12)13)107(76(14)15)77(16)17)123(108(78(18)19)79(20)21)109(80(22)23)81(24)25)131(124(110(82(26)27)83(28)29)111(84(30)31)85(32)33)125(112(86(34)35)87(36)37)113(88(38)39)89(40)41/h5-6,12-14,16,22H,3-4,7-11,15H2,1-2H3,(H,28,33)(H,29,34);3-4,9-10,16H,5-8H2,1-2H3,(H,17,19);4-5,9,15H,1-3,6H2,(H,13,16);3-6H,1-2H3,(H,13,14);1-3H,(H,10,11);1H4;/t22-;;9-;;;;/m0.0..../s1
InChIKeyFYTZSCYYAZWCTR-HGHYJQQWSA-N
XLogP-40.48
TPSA257.04 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds78
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002849.92
LogP ≤ 5-40.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of CID 157391508?
The IUPAC name of CID 157391508 (CID 157391508) is not available.
What is the SMILES notation for CID 157391508?
The canonical SMILES for CID 157391508 is C.CC(C)NC(=O)c1ccc(F)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCNCC2)c(Cl)c1.O=C(O)c1ccc(F)c(Cl)c1.O=C1Nc2cc(CO)cnc2N2CCC[C@@H]12.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 157391508?
The InChIKey is FYTZSCYYAZWCTR-HGHYJQQWSA-N. The full InChI is InChI=1S/C25H31ClN6O2.C14H20ClN3O.C11H13N3O2.C10H11ClFNO.C7H4ClFO2.CH4.B135/c1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)32-7-3-4-22(32)25(34)29-20;1-10(2)17-14(19)11-3-4-13(12(15)9-11)18-7-5-16-6-8-18;15-6-7-4-8-10(12-5-7)14-3-1-2-9(14)11(16)13-8;1-6(2)13-10(14)7-3-4-9(12)8(11)5-7;8-5-3-4(7(10)11)1-2-6(5)9;;1-69-103(68)120(102(66)67)129(121(104(70(2)3)71(4)5)105(72(6)7)73(8)9)133(128(118(98(58)59)99(60)61)119(100(62)63)101(64)65)135(132(126(114(90(42)43)91(44)45)115(92(46)47)93(48)49)127(116(94(50)51)95(52)53)117(96(54)55)97(56)57)134(130(122(106(74(10)11)75(12)13)107(76(14)15)77(16)17)123(108(78(18)19)79(20)21)109(80(22)23)81(24)25)131(124(110(82(26)27)83(28)29)111(84(30)31)85(32)33)125(112(86(34)35)87(36)37)113(88(38)39)89(40)41/h5-6,12-14,16,22H,3-4,7-11,15H2,1-2H3,(H,28,33)(H,29,34);3-4,9-10,16H,5-8H2,1-2H3,(H,17,19);4-5,9,15H,1-3,6H2,(H,13,16);3-6H,1-2H3,(H,13,14);1-3H,(H,10,11);1H4;/t22-;;9-;;;;/m0.0..../s1.
What are the key properties of CID 157391508?
CID 157391508 has a molecular weight of 2849.92 g/mol, XLogP of -40.48, 78 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157391508 is sourced from PubChem (CID 157391508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).